1-[[4-(4-amino-1-propan-2-yl-3-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-5-ium-5-yl)cyclohexyl]methyl]-5-[2-(4-amino-3-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-4-amine

C48H50N18+2 — CID 123381306

About 1-[[4-(4-amino-1-propan-2-yl-3-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-5-ium-5-yl)cyclohexyl]methyl]-5-[2-(4-amino-3-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-4-amine

1-[[4-(4-amino-1-propan-2-yl-3-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-5-ium-5-yl)cyclohexyl]methyl]-5-[2-(4-amino-3-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-4-amine (PubChem CID 123381306) has the molecular formula C48H50N18+2 and a molecular weight of 879.05 g/mol. Its IUPAC name is 1-[[4-(4-amino-1-propan-2-yl-3-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-5-ium-5-yl)cyclohexyl]methyl]-5-[2-(4-amino-3-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-4-amine.

Molecular Properties

• Compound Name: 1-[[4-(4-amino-1-propan-2-yl-3-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-5-ium-5-yl)cyclohexyl]methyl]-5-[2-(4-amino-3-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-4-amine
• PubChem CID: 123381306
• Molecular Formula: C48H50N18+2
• Molecular Weight: 879.05 g/mol
• Exact Mass: 878.45
• IUPAC Name: 1-[[4-(4-amino-1-propan-2-yl-3-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-5-ium-5-yl)cyclohexyl]methyl]-5-[2-(4-amino-3-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-4-amine
• SMILES: CC(C)n1nc(-c2cccnc2)c2c(N)[n+](C3CCC(Cn4nc(Cc5cccc6ccccc56)c5c(N)[n+](CC(C)n6nc(-c7cncnc7)c7c(N)ncnc76)cnc54)CC3)cnc21
• InChI: InChI=1S/C48H48N18/c1-28(2)65-48-40(41(60-65)33-11-7-17-52-19-33)45(51)63(27-58-48)35-15-13-30(14-16-35)23-64-46-38(37(59-64)18-32-10-6-9-31-8-4-5-12-36(31)32)44(50)62(26-57-46)22-29(3)66-47-39(43(49)55-25-56-47)42(61-66)34-20-53-24-54-21-34/h4-12,17,19-21,24-30,35,50-51H,13-16,18,22-23H2,1-3H3,(H2,49,55,56,61)/p+2
• InChIKey: DRRAMPWLWBBNTH-UHFFFAOYSA-P
• XLogP: 6.17
• TPSA: 229.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.05
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-amino-1-propan-2-yl-3-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-5-ium-5-yl)cyclohexyl]methyl]-5-[2-(4-amino-3-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-4-amine?

The IUPAC name of 1-[[4-(4-amino-1-propan-2-yl-3-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-5-ium-5-yl)cyclohexyl]methyl]-5-[2-(4-amino-3-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-4-amine (CID 123381306) is 1-[[4-(4-amino-1-propan-2-yl-3-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-5-ium-5-yl)cyclohexyl]methyl]-5-[2-(4-amino-3-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-4-amine.

What is the SMILES notation for 1-[[4-(4-amino-1-propan-2-yl-3-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-5-ium-5-yl)cyclohexyl]methyl]-5-[2-(4-amino-3-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-4-amine?

The canonical SMILES for 1-[[4-(4-amino-1-propan-2-yl-3-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-5-ium-5-yl)cyclohexyl]methyl]-5-[2-(4-amino-3-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-4-amine is CC(C)n1nc(-c2cccnc2)c2c(N)[n+](C3CCC(Cn4nc(Cc5cccc6ccccc56)c5c(N)[n+](CC(C)n6nc(-c7cncnc7)c7c(N)ncnc76)cnc54)CC3)cnc21.

What is the InChIKey of 1-[[4-(4-amino-1-propan-2-yl-3-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-5-ium-5-yl)cyclohexyl]methyl]-5-[2-(4-amino-3-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-4-amine?

The InChIKey is DRRAMPWLWBBNTH-UHFFFAOYSA-P. The full InChI is InChI=1S/C48H48N18/c1-28(2)65-48-40(41(60-65)33-11-7-17-52-19-33)45(51)63(27-58-48)35-15-13-30(14-16-35)23-64-46-38(37(59-64)18-32-10-6-9-31-8-4-5-12-36(31)32)44(50)62(26-57-46)22-29(3)66-47-39(43(49)55-25-56-47)42(61-66)34-20-53-24-54-21-34/h4-12,17,19-21,24-30,35,50-51H,13-16,18,22-23H2,1-3H3,(H2,49,55,56,61)/p+2.

What are the key properties of 1-[[4-(4-amino-1-propan-2-yl-3-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-5-ium-5-yl)cyclohexyl]methyl]-5-[2-(4-amino-3-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-4-amine?

1-[[4-(4-amino-1-propan-2-yl-3-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-5-ium-5-yl)cyclohexyl]methyl]-5-[2-(4-amino-3-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-4-amine has a molecular weight of 879.05 g/mol, XLogP of 6.17, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(4-amino-1-propan-2-yl-3-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-5-ium-5-yl)cyclohexyl]methyl]-5-[2-(4-amino-3-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-1-yl)propyl]-3-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-5-ium-4-amine is sourced from PubChem (CID 123381306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).